NMPC 421-4-Methoxy-2-nitroformanilide (274278)
  -OEChem-11112300383D

 22 22  0     0  0  0  0  0  0999 V2000
    3.3595   -0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -3.2232   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.9697    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    0.5180   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -2.1001   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7687    0.3427    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -0.9316    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.0512    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.0773    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.4712    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.3254   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    1.1054   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    1.7132   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -2.0552    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    2.4897   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    2.2429   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.3154   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.6931    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.6928   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.8058   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.4994   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
274278

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.28
14 0.57
15 0.15
16 0.15
17 0.15
18 0.37
2 -0.52
22 0.06
3 -0.52
4 -0.57
5 -0.55
6 0.91
7 0.12
8 0.13
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00042F6600000001

> <PUBCHEM_MMFF94_ENERGY>
56.6725

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18049442543667445709
10608611 8 18270678787692420824
10967382 1 18122344575367432965
13380535 76 18341609274604951350
14325111 11 18338797810398493056
16945 1 18266458887428280962
193761 8 18122344854561899908
20510252 161 18343304802933736440
20645476 183 18042427788669007006
20645477 70 17759235199103421845
20711985 365 18265333004553543125
20871998 184 18200317748269088294
21499 59 18265043644381237925
21524375 3 18271236106442264805
2334 1 18410855434379749350
23402539 116 18199461237712591519
23402655 69 18125143949959540925
23526113 38 17775286036821373472
23557571 272 18199483219666494260
23559900 14 18343868793482416692
241688 4 16104730615234461707
2748010 2 18338811000121603487
305870 269 18193275183040811833
3071541 12 17763748689248709885
54173680 148 18337673147442062858
6333449 129 18411697720568947332
7364860 26 17619627986440055749
81228 2 18192990637135890155

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
4.92
2.98
0.58
3.57
1.3
0
-2.76
0
-2.45
0
0.04
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.626

> <PUBCHEM_SHAPE_VOLUME>
142.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
